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COMPOUND DESIGN ASSISTANCE METHOD, COMPOUND DESIGN

专利名称：COMPOUND DESIGN ASSISTANCE METHOD, COMPOUND DESIGN ASSISTANCE DEVICE,

AND PROGRAM

发明人：WAKABAYASHI Yoshinori，若林良徳

申请号：JP2018/042570

申请日：20181116

公开号：WO2020/100310A1中华人民共和国反法

公开日：

网络蓝军

20200522

专利内容由知识产权出版社提供

推他网

专利附图：

太阳赤纬角摘要：The purpose of the present invention is to provide a compound design assistance method for assisting in defining a compound space on the basis of the layers

of a learning network such as a neural network and identifying a compound having desired properties. This compound design assistance method comprises: a selection step for selecting one or a plurality of compounds; a property determination step for determining the properties of each selected compound using a property determination learning network that has been caused to learn conditions for determining the properties; a space definition step for defining a chemical space having, as an axis, a parameter of a spatialization layer that is one of the intermediate layers of the property determination learning network; and a plotting step for plotting each selected compound on coordinates in the chemical space on the basis of the parameter values of the spatialization layer.

申请人：WAKABAYASHI Yoshinori，若林良徳

地址：1-19-14, Shimizu, Suginami-ku, Tokyo 1670033 JP,〒1670033 東京都杉並区清水１－１９－１４ Tokyo JP

国籍：JP,JP人的光芒

面向21世纪教育振兴行动计划代理人：ORISAKA Shigeki，折坂茂樹

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